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Integrating Machine Learning with a Genetic Algorithm for Materials Exploration
Online Presentations | 07 Dec 2021 | Contributor(s):: Joseph D Kern
In this talk, we will explore how this algorithm can be used for materials discovery.
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Polymer Genetic Algorithm
Tools | 05 Nov 2021 | Contributor(s):: Joseph D Kern
Generalized genetic algorithm designed for materials discovery.
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Active Learning via Bayesian Optimization for Materials Discovery
Online Presentations | 25 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal
In this tutorial, we will demonstrate the use of active learning via Bayesian optimization (BO) to identify ideal molecular candidates for an energy storage application.
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Bayesian optimization tutorial using Jupyter notebook
Tools | 11 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal
Active learning via Bayesian optimization for materials discovery
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Convenient and efficient development of Machine Learning Interatomic Potentials
Online Presentations | 09 Mar 2021 | Contributor(s):: Yunxing Zuo
This tutorial introduces the concepts of machine learning interatomic potentials (ML-IAPs) in materials science, including two components of local environment atomic descriptors and machine learning models.
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Machine Learning Force Field for Materials
Tools | 25 Jan 2021 | Contributor(s):: Chi Chen, Yunxing Zuo
Machine learning force field for materials
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Module 5: Neural Networks for Regression and Classification
Online Presentations | 01 Oct 2020 | Contributor(s):: Saaketh Desai, Alejandro Strachan
This module introduces neural networks for material science and engineering with hands-on online simulations. Neural networks are a subset of machine learning models used to learn mappings between inputs and outputs for a given dataset. Neural networks offer great flexibility and have shown...
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Module 2: Querying Materials Data Repositories
Online Presentations | 30 Sep 2020 | Contributor(s):: Zachary D McClure, Alejandro Strachan
This module introduces modern tools for data acquisition, including performing large queries using application programming interfaces (APIs), with hands-on online workflows. Cyber-infrastructure platforms for data offer unparalleled access to data, this module will introduce tools to manage,...
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Module 7: Active Learning for Design of Experiments
Online Presentations | 30 Sep 2020 | Contributor(s):: Alejandro Strachan, Juan Carlos Verduzco Gastelum
This module introduces active learning in the context of materials discovery with hands-on online simulations. Active learning is a subset of machine learning where the information available at a given time is used to decide what areas of space to explore next. In this module, we will explore...
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Hands-on Learning Modules on Data Science and Machine Learning in Engineering
Groups
https://nanohub.org/groups/mlmodules